MMsINC Database Search


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MMsINC code: MMs00766654

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(CC=1NC(=O)c2c(N=1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2OS/c1-11-6-8-12(9-7-11)20-10-15-17-14-5-3-2-4-13(14)16(19)18-15/h2-9H,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7873 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -5.48111	SlogP: 3.56072	Reactive groups: 0

Topological Properties
Globularity: 0.00469602	Sterimol/B1: 2.37768	Sterimol/B2: 2.51227	Sterimol/B3: 4.40453
Sterimol/B4: 4.64885	Sterimol/L: 17.3779

Surface and Volume Properties
Accessible surface: 523.138	Positive charged surface: 290.553	Negative charged surface: 232.585	Volume: 267.125
Hydrophobic surface: 408.271	Hydrophilic surface: 114.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.